PC-Compounds ::= {
{
id {
id cid 53557542
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
element {
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28
},
aid2 {
11,
12,
13,
20,
8,
9,
10,
13,
14,
39,
17,
20,
42,
16,
18,
11,
29,
30,
12,
31,
32,
13,
33,
34,
35,
36,
37,
38,
15,
19,
16,
21,
20,
18,
22,
24,
25,
40,
26,
41,
23,
43,
27,
28,
27,
44,
26,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 81282, 10, -4 },
{ 63961, 10, -4 },
{ 81282, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 66082, 10, -4 },
{ 70067, 10, -4 },
{ 40535, 10, -4 },
{ 4452, 10, -3 },
{ 49196, 10, -4 },
{ 53181, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 4452, 10, -3 },
{ 40535, 10, -4 },
{ 58592, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 95312, 10, -4 },
{ 95312, 10, -4 },
{ 23284, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 }
},
y {
{ 431, 10, -2 },
{ 131, 10, -2 },
{ -369, 10, -2 },
{ 231, 10, -2 },
{ -19, 10, -2 },
{ -369, 10, -2 },
{ -169, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ -169, 10, -2 },
{ -219, 10, -2 },
{ -319, 10, -2 },
{ -219, 10, -2 },
{ -19, 10, -2 },
{ -319, 10, -2 },
{ -219, 10, -2 },
{ -37247, 10, -4 },
{ -32108, 10, -4 },
{ -16553, 10, -4 },
{ -69, 10, -2 },
{ -169, 10, -2 },
{ -21692, 10, -4 },
{ -37142, 10, -4 },
{ 22274, 10, -4 },
{ 29177, 10, -4 },
{ 29177, 10, -4 },
{ 22274, 10, -4 },
{ 14177, 10, -4 },
{ 7274, 10, -4 },
{ 37023, 10, -4 },
{ 43926, 10, -4 },
{ 43926, 10, -4 },
{ 37023, 10, -4 },
{ -5, 10, -1 },
{ 43, 10, -2 },
{ -281, 10, -2 },
{ -431, 10, -2 },
{ -43446, 10, -4 },
{ -10354, 10, -4 },
{ -38, 10, -2 },
{ -2, 10, 0 },
{ -18571, 10, -4 },
{ -31784, 10, -4 },
{ -40262, 10, -4 },
{ -42499, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
14,
14,
15,
16,
17,
17,
18,
19,
21,
22,
23,
24,
25
},
aid2 {
17,
20,
16,
18,
15,
19,
21,
20,
18,
22,
24,
25,
26,
23,
27,
27,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 617, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000814000001E00100000000C08E1980632C083C00400A803257254008200002102
00088801A874980A60B2C095B1972008609400D8C8071C88808E08000040000200201000008000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-morpholi
no-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-(4-morph
olinyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phen
yl]-2-morpholin-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-morpholi
n-4-ylacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(6-methyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]-
2-morpholin-4-yl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)phenyl]-2-morphol
ino-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H22N4O3/c1-14-6-7-17-18(12-14)24-21(27)20(23-1
7)15-4-2-3-5-16(15)22-19(26)13-25-8-10-28-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,22
,26)(H,24,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IPSJOSAVZFNOBG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.16919058"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H22N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)CN4CCOCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)CN4CCOCC4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 83, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.16919058"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}